4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H34N6O4S — CID 3185721

About 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185721) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185721
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C28H34N6O4S/c1-16-12-17(2)14-20(13-16)34(28(37)25-22(29)23(26(30)35)32-39-25)24(18-7-9-19(10-8-18)33(3)4)27(36)31-15-21-6-5-11-38-21/h7-10,12-14,21,24H,5-6,11,15,29H2,1-4H3,(H2,30,35)(H,31,36)
• InChIKey: OXEBSNQBEOKHFL-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 143.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185721) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1.

What is the InChIKey of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is OXEBSNQBEOKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-16-12-17(2)14-20(13-16)34(28(37)25-22(29)23(26(30)35)32-39-25)24(18-7-9-19(10-8-18)33(3)4)27(36)31-15-21-6-5-11-38-21/h7-10,12-14,21,24H,5-6,11,15,29H2,1-4H3,(H2,30,35)(H,31,36).

What are the key properties of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 550.69 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).